X4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N16 | sing | 1.47Å | 1.51Å | |
| C17 | C18 | sing | 1.51Å | 1.60Å | |
| N16 | C15 | sing | 1.38Å | 1.44Å | |
| N25 | C26 | doub | 1.31Å | 1.38Å | Aromatic |
| N25 | N24 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C04 | sing | 1.39Å | 1.46Å | Aromatic |
| C18 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | N24 | sing | 1.37Å | 1.50Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| N24 | C05 | sing | 1.37Å | 1.44Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.44Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.54Å | |
| C14 | C07 | sing | 1.40Å | 1.49Å | Aromatic |
| C05 | N06 | sing | 1.34Å | 1.44Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.56Å | |
| C02 | C01 | sing | 1.53Å | 1.56Å | |
| C07 | N06 | doub | 1.32Å | 1.33Å | Aromatic |
| C07 | N08 | sing | 1.38Å | 1.46Å | |
| N08 | C09 | sing | 1.47Å | 1.50Å | |
| C09 | C10 | sing | 1.55Å | 1.53Å | |
| C09 | C13 | sing | 1.55Å | 1.55Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C13 | N12 | sing | 1.48Å | 1.50Å | |
| C11 | N12 | sing | 1.47Å | 1.50Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N12 | H3 | sing | 1.01Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C02 | H16 | sing | 1.09Å | 1.10Å | |
| C03 | H17 | sing | 1.09Å | 1.10Å | |
| C03 | H18 | sing | 1.09Å | 1.10Å | |
| C03 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H25 | sing | 1.08Å | 1.08Å | |
| N08 | H26 | sing | 0.97Å | 1.00Å | |
| N16 | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C17 | C18 | 118.3° | 109.5° |
| C17 | N16 | C15 | 127.6° | 120.0° |
| N16 | C17 | H7 | 107.2° | 109.5° |
| N16 | C17 | H8 | 107.2° | 109.5° |
| C17 | N16 | H27 | 104.8° | 120.0° |
| C17 | C18 | C23 | 120.9° | 120.0° |
| C17 | C18 | C19 | 122.2° | 120.0° |
| C18 | C17 | H7 | 107.3° | 109.5° |
| C18 | C17 | H8 | 107.2° | 109.4° |
| N16 | C15 | N24 | 121.0° | 120.4° |
| N16 | C15 | C14 | 123.7° | 120.4° |
| C15 | N16 | H27 | 104.7° | 120.0° |
| C26 | N25 | N24 | 107.7° | 108.8° |
| N25 | C26 | C04 | 110.6° | 109.0° |
| N25 | C26 | H12 | 124.7° | 125.5° |
| N25 | N24 | C15 | 130.2° | 132.5° |
| N25 | N24 | C05 | 109.8° | 107.7° |
| C26 | C04 | C05 | 104.8° | 107.6° |
| C26 | C04 | C02 | 126.4° | 126.2° |
| C04 | C26 | H12 | 124.7° | 125.5° |
| C23 | C18 | C19 | 116.8° | 120.0° |
| C18 | C23 | C22 | 121.3° | 120.0° |
| C18 | C23 | H25 | 119.4° | 120.0° |
| C18 | C19 | C20 | 122.0° | 120.0° |
| C18 | C19 | H24 | 119.0° | 119.9° |
| N24 | C15 | C14 | 115.4° | 119.1° |
| C15 | N24 | C05 | 120.0° | 119.8° |
| C15 | C14 | C07 | 124.0° | 119.3° |
| C15 | C14 | H23 | 118.0° | 120.3° |
| N24 | C05 | C04 | 107.0° | 106.9° |
| N24 | C05 | N06 | 119.7° | 120.7° |
| C23 | C22 | C21 | 121.2° | 119.9° |
| C23 | C22 | H11 | 119.4° | 120.0° |
| C22 | C23 | H25 | 119.4° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C19 | C20 | H9 | 120.0° | 119.9° |
| C20 | C19 | H24 | 119.0° | 120.1° |
| C05 | C04 | C02 | 128.7° | 126.2° |
| C04 | C05 | N06 | 133.3° | 132.4° |
| C04 | C02 | C03 | 114.2° | 109.5° |
| C04 | C02 | C01 | 110.3° | 109.5° |
| C04 | C02 | H16 | 107.2° | 109.5° |
| C14 | C07 | N06 | 118.0° | 120.2° |
| C14 | C07 | N08 | 118.6° | 119.9° |
| C07 | C14 | H23 | 118.0° | 120.4° |
| C05 | N06 | C07 | 122.9° | 120.9° |
| C22 | C21 | C20 | 118.6° | 120.0° |
| C22 | C21 | H10 | 120.7° | 119.9° |
| C21 | C22 | H11 | 119.4° | 120.0° |
| C21 | C20 | H9 | 120.0° | 120.0° |
| C20 | C21 | H10 | 120.7° | 120.0° |
| C03 | C02 | C01 | 110.8° | 109.5° |
| C03 | C02 | H16 | 107.0° | 109.5° |
| C02 | C03 | H17 | 109.5° | 109.5° |
| C02 | C03 | H18 | 109.5° | 109.5° |
| C02 | C03 | H19 | 109.5° | 109.5° |
| C02 | C01 | H13 | 109.5° | 109.5° |
| C02 | C01 | H14 | 109.5° | 109.5° |
| C02 | C01 | H15 | 109.5° | 109.5° |
| C01 | C02 | H16 | 106.9° | 109.4° |
| N06 | C07 | N08 | 123.4° | 119.9° |
| C07 | N08 | C09 | 126.9° | 120.0° |
| C07 | N08 | H26 | 104.9° | 120.1° |
| N08 | C09 | C10 | 113.6° | 111.0° |
| N08 | C09 | C13 | 116.7° | 110.9° |
| N08 | C09 | H20 | 108.8° | 110.9° |
| C09 | N08 | H26 | 105.0° | 120.0° |
| C10 | C09 | C13 | 100.9° | 101.6° |
| C09 | C10 | C11 | 106.7° | 103.0° |
| C09 | C10 | H1 | 110.1° | 110.7° |
| C09 | C10 | H2 | 110.2° | 110.9° |
| C10 | C09 | H20 | 108.3° | 111.0° |
| C09 | C13 | N12 | 109.1° | 104.8° |
| C09 | C13 | H5 | 109.6° | 110.4° |
| C09 | C13 | H6 | 109.6° | 110.5° |
| C13 | C09 | H20 | 108.1° | 111.0° |
| C10 | C11 | N12 | 107.2° | 107.2° |
| C11 | C10 | H1 | 110.2° | 110.7° |
| C11 | C10 | H2 | 110.1° | 110.7° |
| C10 | C11 | H21 | 110.0° | 109.9° |
| C10 | C11 | H22 | 110.0° | 109.9° |
| C13 | N12 | C11 | 106.3° | 108.6° |
| C13 | N12 | H3 | 110.3° | 111.0° |
| N12 | C13 | H5 | 109.6° | 110.4° |
| N12 | C13 | H6 | 109.6° | 110.4° |
| C11 | N12 | H3 | 110.2° | 111.1° |
| N12 | C11 | H21 | 110.0° | 109.9° |
| N12 | C11 | H22 | 110.1° | 109.9° |
| H1 | C10 | H2 | 109.5° | 110.6° |
| H5 | C13 | H6 | 109.5° | 110.3° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H13 | C01 | H14 | 109.4° | 109.6° |
| H13 | C01 | H15 | 109.5° | 109.5° |
| H14 | C01 | H15 | 109.5° | 109.4° |
| H17 | C03 | H18 | 109.4° | 109.5° |
| H17 | C03 | H19 | 109.5° | 109.4° |
| H18 | C03 | H19 | 109.5° | 109.5° |
| H21 | C11 | H22 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C17 | C18 | H7 | 121.3° | 120.0° |
| N16 | C17 | C18 | H8 | 121.2° | 120.0° |
| C17 | N16 | C15 | H27 | 122.4° | 180.0° |
| N16 | C17 | C18 | C23 | 135.7° | 90.0° |
| N16 | C17 | C18 | C19 | 44.3° | 90.8° |
| C17 | N16 | C15 | N24 | 145.5° | 180.0° |
| C17 | N16 | C15 | C14 | 34.5° | 0.3° |
| N16 | C17 | H7 | H8 | 116.0° | 120.0° |
| C18 | C17 | N16 | C15 | 27.9° | 180.0° |
| C17 | C18 | C23 | C19 | 180.0° | 179.2° |
| C17 | C18 | C23 | C22 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 179.9° | 179.7° |
| C18 | C17 | H7 | H8 | 116.0° | 120.0° |
| C17 | C18 | C19 | H24 | 0.1° | 0.8° |
| C17 | C18 | C23 | H25 | 0.2° | 0.8° |
| C18 | C17 | N16 | H27 | 94.5° | 0.0° |
| N16 | C15 | N24 | N25 | 0.0° | 0.3° |
| N16 | C15 | N24 | C14 | 180.0° | 179.7° |
| N16 | C15 | N24 | C05 | 179.9° | 179.7° |
| N16 | C15 | C14 | C07 | 180.0° | 179.7° |
| C15 | N16 | C17 | H7 | 93.4° | 60.0° |
| C15 | N16 | C17 | H8 | 149.2° | 60.1° |
| N16 | C15 | C14 | H23 | 0.1° | 0.3° |
| N25 | C26 | C04 | H12 | 180.0° | 180.0° |
| C26 | N25 | N24 | C15 | 180.0° | 180.0° |
| C26 | N25 | N24 | C05 | 0.1° | 0.0° |
| N25 | C26 | C04 | C05 | 0.2° | 0.0° |
| N25 | C26 | C04 | C02 | 179.7° | 180.0° |
| N24 | N25 | C26 | C04 | 0.1° | 0.0° |
| N25 | N24 | C15 | C05 | 179.9° | 180.0° |
| N25 | N24 | C15 | C14 | 179.9° | 180.0° |
| N25 | N24 | C05 | C04 | 0.3° | 0.0° |
| N25 | N24 | C05 | N06 | 179.9° | 180.0° |
| N24 | N25 | C26 | H12 | 180.0° | 180.0° |
| C26 | C04 | C05 | N24 | 0.3° | 0.0° |
| C26 | C04 | C05 | C02 | 179.5° | 179.9° |
| C26 | C04 | C05 | N06 | 179.8° | 180.0° |
| C26 | C04 | C02 | C03 | 17.1° | 60.0° |
| C26 | C04 | C02 | C01 | 108.5° | 60.0° |
| C26 | C04 | C02 | H16 | 135.4° | 180.0° |
| C18 | C23 | C22 | H25 | 180.0° | 179.3° |
| C23 | C18 | C19 | C20 | 0.1° | 0.5° |
| C18 | C23 | C22 | C21 | 0.1° | 0.5° |
| C23 | C18 | C17 | H7 | 14.4° | 150.0° |
| C23 | C18 | C17 | H8 | 103.1° | 30.0° |
| C18 | C23 | C22 | H11 | 179.9° | 179.5° |
| C23 | C18 | C19 | H24 | 179.9° | 180.0° |
| C19 | C18 | C23 | C22 | 0.1° | 0.8° |
| C18 | C19 | C20 | H24 | 180.0° | 179.5° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | H7 | 165.5° | 29.2° |
| C19 | C18 | C17 | H8 | 77.0° | 149.2° |
| C18 | C19 | C20 | H9 | 179.9° | 179.8° |
| C19 | C18 | C23 | H25 | 179.9° | 180.0° |
| C15 | N24 | C05 | C04 | 179.8° | 180.0° |
| N24 | C15 | C14 | C07 | 0.1° | 0.0° |
| C15 | N24 | C05 | N06 | 0.2° | 0.0° |
| N24 | C15 | C14 | H23 | 179.9° | 180.0° |
| N24 | C15 | N16 | H27 | 23.1° | 0.0° |
| C14 | C15 | N24 | C05 | 0.1° | 0.0° |
| C15 | C14 | C07 | H23 | 180.0° | 180.0° |
| C15 | C14 | C07 | N06 | 0.1° | 0.0° |
| C15 | C14 | C07 | N08 | 179.8° | 179.9° |
| C14 | C15 | N16 | H27 | 156.9° | 179.7° |
| N24 | C05 | C04 | N06 | 179.5° | 179.9° |
| N24 | C05 | C04 | C02 | 179.8° | 180.0° |
| N24 | C05 | N06 | C07 | 0.2° | 0.0° |
| C23 | C22 | C21 | H11 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | H10 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.3° |
| C19 | C20 | C21 | H9 | 180.0° | 179.7° |
| C19 | C20 | C21 | H10 | 179.9° | 179.7° |
| C05 | C04 | C02 | C03 | 163.5° | 119.9° |
| C05 | C04 | C02 | C01 | 70.9° | 120.0° |
| C04 | C05 | N06 | C07 | 179.7° | 180.0° |
| C05 | C04 | C26 | H12 | 179.8° | 180.0° |
| C05 | C04 | C02 | H16 | 45.2° | 0.1° |
| C02 | C04 | C05 | N06 | 0.7° | 0.1° |
| C04 | C02 | C03 | C01 | 125.3° | 120.0° |
| C04 | C02 | C03 | H16 | 118.5° | 120.0° |
| C04 | C02 | C01 | H16 | 116.3° | 120.0° |
| C02 | C04 | C26 | H12 | 0.3° | 0.0° |
| C04 | C02 | C01 | H13 | 180.0° | 60.0° |
| C04 | C02 | C01 | H14 | 60.0° | 179.9° |
| C04 | C02 | C01 | H15 | 60.0° | 60.0° |
| C04 | C02 | C03 | H17 | 180.0° | 60.0° |
| C04 | C02 | C03 | H18 | 60.0° | 60.0° |
| C04 | C02 | C03 | H19 | 60.0° | 180.0° |
| C14 | C07 | N06 | C05 | 0.1° | 0.0° |
| C14 | C07 | N06 | N08 | 179.7° | 180.0° |
| C14 | C07 | N08 | C09 | 30.0° | 180.0° |
| C14 | C07 | N08 | H26 | 152.3° | 0.1° |
| C05 | N06 | C07 | N08 | 179.7° | 180.0° |
| C22 | C21 | C20 | H10 | 180.0° | 180.0° |
| C22 | C21 | C20 | H9 | 179.9° | 180.0° |
| C21 | C22 | C23 | H25 | 179.9° | 179.8° |
| C20 | C21 | C22 | H11 | 179.9° | 179.9° |
| C21 | C20 | C19 | H24 | 179.9° | 179.4° |
| C03 | C02 | C01 | H16 | 116.3° | 120.0° |
| C03 | C02 | C01 | H13 | 52.5° | 60.1° |
| C03 | C02 | C01 | H14 | 67.4° | 60.0° |
| C03 | C02 | C01 | H15 | 172.6° | 180.0° |
| C02 | C03 | H17 | H18 | 120.0° | 120.1° |
| C02 | C03 | H17 | H19 | 120.0° | 120.0° |
| C02 | C03 | H18 | H19 | 120.0° | 120.0° |
| C02 | C01 | H13 | H14 | 120.0° | 120.0° |
| C02 | C01 | H13 | H15 | 120.0° | 120.0° |
| C02 | C01 | H14 | H15 | 120.0° | 120.0° |
| C01 | C02 | C03 | H17 | 54.7° | 60.0° |
| C01 | C02 | C03 | H18 | 174.7° | 180.0° |
| C01 | C02 | C03 | H19 | 65.3° | 60.0° |
| N06 | C07 | N08 | C09 | 150.3° | 0.1° |
| N06 | C07 | C14 | H23 | 179.9° | 180.0° |
| N06 | C07 | N08 | H26 | 28.0° | 180.0° |
| C07 | N08 | C09 | H26 | 122.3° | 179.9° |
| C07 | N08 | C09 | C10 | 56.8° | 155.0° |
| C07 | N08 | C09 | C13 | 173.6° | 92.8° |
| C07 | N08 | C09 | H20 | 63.9° | 31.1° |
| N08 | C07 | C14 | H23 | 0.2° | 0.0° |
| N08 | C09 | C10 | C13 | 125.7° | 118.0° |
| N08 | C09 | C10 | H20 | 121.0° | 123.9° |
| N08 | C09 | C13 | H20 | 122.9° | 123.8° |
| N08 | C09 | C10 | C11 | 95.2° | 153.7° |
| N08 | C09 | C13 | N12 | 94.8° | 155.1° |
| N08 | C09 | C10 | H1 | 145.2° | 87.9° |
| N08 | C09 | C10 | H2 | 24.4° | 35.2° |
| N08 | C09 | C13 | H5 | 25.1° | 86.1° |
| N08 | C09 | C13 | H6 | 145.2° | 36.2° |
| C10 | C09 | C13 | H20 | 113.5° | 118.1° |
| C09 | C10 | C11 | H1 | 119.6° | 118.4° |
| C09 | C10 | C11 | H2 | 119.6° | 118.6° |
| C10 | C09 | C13 | N12 | 28.7° | 37.1° |
| C09 | C10 | C11 | N12 | 22.6° | 22.3° |
| C09 | C10 | H1 | H2 | 121.3° | 123.3° |
| C10 | C09 | C13 | H5 | 148.7° | 155.9° |
| C10 | C09 | C13 | H6 | 91.2° | 81.8° |
| C09 | C10 | C11 | H21 | 142.2° | 97.1° |
| C09 | C10 | C11 | H22 | 97.1° | 141.7° |
| C10 | C09 | N08 | H26 | 65.5° | 24.9° |
| C13 | C09 | C10 | C11 | 30.5° | 35.7° |
| C09 | C13 | N12 | H5 | 120.0° | 118.8° |
| C09 | C13 | N12 | H6 | 119.9° | 119.0° |
| C09 | C13 | N12 | C11 | 15.8° | 24.1° |
| C13 | C09 | C10 | H1 | 89.1° | 154.1° |
| C13 | C09 | C10 | H2 | 150.1° | 82.8° |
| C09 | C13 | N12 | H3 | 103.7° | 146.4° |
| C09 | C13 | H5 | H6 | 120.2° | 122.4° |
| C13 | C09 | N08 | H26 | 51.3° | 87.3° |
| C10 | C11 | N12 | C13 | 4.1° | 1.0° |
| C10 | C11 | N12 | H21 | 119.7° | 119.4° |
| C10 | C11 | N12 | H22 | 119.6° | 119.4° |
| C11 | C10 | H1 | H2 | 121.2° | 123.1° |
| C10 | C11 | N12 | H3 | 123.6° | 123.3° |
| C11 | C10 | C09 | H20 | 143.9° | 82.4° |
| C10 | C11 | H21 | H22 | 121.0° | 121.1° |
| C13 | N12 | C11 | H3 | 119.5° | 122.3° |
| N12 | C13 | H5 | H6 | 120.2° | 122.3° |
| N12 | C13 | C09 | H20 | 142.3° | 81.0° |
| C13 | N12 | C11 | H21 | 123.7° | 120.4° |
| C13 | N12 | C11 | H22 | 115.6° | 118.4° |
| N12 | C11 | C10 | H1 | 97.0° | 140.7° |
| N12 | C11 | C10 | H2 | 142.2° | 96.3° |
| C11 | N12 | C13 | H5 | 135.8° | 142.9° |
| C11 | N12 | C13 | H6 | 104.1° | 94.9° |
| N12 | C11 | H21 | H22 | 121.1° | 121.1° |
| H1 | C10 | C09 | H20 | 24.3° | 35.9° |
| H1 | C10 | C11 | H21 | 22.6° | 21.3° |
| H1 | C10 | C11 | H22 | 143.3° | 99.9° |
| H2 | C10 | C09 | H20 | 96.6° | 159.1° |
| H2 | C10 | C11 | H21 | 98.2° | 144.3° |
| H2 | C10 | C11 | H22 | 22.5° | 23.1° |
| H3 | N12 | C13 | H5 | 16.3° | 94.8° |
| H3 | N12 | C13 | H6 | 136.4° | 27.4° |
| H3 | N12 | C11 | H21 | 116.8° | 117.3° |
| H3 | N12 | C11 | H22 | 3.9° | 3.9° |
| H5 | C13 | C09 | H20 | 97.8° | 37.8° |
| H6 | C13 | C09 | H20 | 22.3° | 160.1° |
| H7 | C17 | N16 | H27 | 144.3° | 120.0° |
| H8 | C17 | N16 | H27 | 26.8° | 120.0° |
| H9 | C20 | C21 | H10 | 0.2° | 0.0° |
| H9 | C20 | C19 | H24 | 0.1° | 0.3° |
| H10 | C21 | C22 | H11 | 0.1° | 0.0° |
| H11 | C22 | C23 | H25 | 0.1° | 0.3° |
| H13 | C01 | H14 | H15 | 120.0° | 120.0° |
| H13 | C01 | C02 | H16 | 63.7° | 179.9° |
| H14 | C01 | C02 | H16 | 176.3° | 60.0° |
| H15 | C01 | C02 | H16 | 56.3° | 60.0° |
| H16 | C02 | C03 | H17 | 61.5° | 179.9° |
| H16 | C02 | C03 | H18 | 58.5° | 60.0° |
| H16 | C02 | C03 | H19 | 178.5° | 60.0° |
| H17 | C03 | H18 | H19 | 120.0° | 120.0° |
| H20 | C09 | N08 | H26 | 173.9° | 148.8° |
